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Chemical ID: 7213355

Chemical ID:

7213355

Name [?]:

butyl-[2-[(3,5-dimethoxyphenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

CCCC[NH+](C)CCC(=O)Nc1cc(cc(c1)OC)OC

InChi [?]:

InChI=1/C16H26N2O3/c1-5-6-8-18(2)9-7-16(19)17-13-10-14(20-3)12-15(11-13)21-4/h10-12H,5-9H2,1-4H3,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,6,19,21,2,3,8,4,7,17,13,15,12,16,14,9,11,5,10,18,20/E:(3,4)(10,11)(14,15)(20,21)/rA:21cCCCCN+CCCCONCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s14;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇N₂O₃₊
All Atoms:	48
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.3723
Area:	536.048
Solvation:	-35.7735
Coulombic:	-2.07607

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	295.397
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.14
LogP (Chemaxon):	2.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value